(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one

C22H22F4N4O6S — CID 158467282

About (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one

(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 158467282) has the molecular formula C22H22F4N4O6S and a molecular weight of 546.50 g/mol. Its IUPAC name is (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 158467282
• Molecular Formula: C22H22F4N4O6S
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.12
• IUPAC Name: (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one
• SMILES: O=C(CC[C@H]1CN(c2cc(F)c(N3CCON(S(=O)(=O)c4ccccn4)CC3)c(F)c2)C(=O)O1)C(F)F
• InChI: InChI=1S/C22H22F4N4O6S/c23-16-11-14(29-13-15(36-22(29)32)4-5-18(31)21(25)26)12-17(24)20(16)28-7-8-30(35-10-9-28)37(33,34)19-3-1-2-6-27-19/h1-3,6,11-12,15,21H,4-5,7-10,13H2/t15-/m0/s1
• InChIKey: HFXJAFFNJLOZDX-HNNXBMFYSA-N
• XLogP: 2.74
• TPSA: 109.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one (CID 158467282) is (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one is O=C(CC[C@H]1CN(c2cc(F)c(N3CCON(S(=O)(=O)c4ccccn4)CC3)c(F)c2)C(=O)O1)C(F)F.

What is the InChIKey of (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is HFXJAFFNJLOZDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F4N4O6S/c23-16-11-14(29-13-15(36-22(29)32)4-5-18(31)21(25)26)12-17(24)20(16)28-7-8-30(35-10-9-28)37(33,34)19-3-1-2-6-27-19/h1-3,6,11-12,15,21H,4-5,7-10,13H2/t15-/m0/s1.

What are the key properties of (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one?

(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 546.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 158467282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).